GENERAL INFO

Title: 000090666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Br 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.238222992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2568 2.4706 1.6242 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3736 -118.6143 -133.3348 -7.2246 -4.3097 -8.0014

JOB |

Energies

Energy Value Units
SCF Done: -744.238216256 Eh
Zero-point correction 0.256117 Eh
Thermal correction to Energy 0.271280 Eh
Thermal correction to Enthalpy 0.272224 Eh
Thermal correction to Gibbs Free Energy 0.212143 Eh
Sum of electronic and zero-point Energies -743.982099 Eh
Sum of electronic and thermal Energies -743.966937 Eh
Sum of electronic and thermal Enthalpies -743.965993 Eh
Sum of electronic and thermal Free Energies -744.026073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0863 2.0651 1.3042 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2681 -112.2304 -130.9273 -7.9122 -5.8955 -6.5348

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